trimethyl 2-methylbutane-1,2,4-tricarboxylate

C11H18O6 — CID 121224403

IUPACtrimethyl 2-methylbutane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(C)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O6/c1-11(10(14)17-4,7-9(13)16-3)6-5-8(12)15-2/h5-7H2,1-4H3
InChIKeyXALASBHYWFIAAG-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.68
Rot. Bonds6

About trimethyl 2-methylbutane-1,2,4-tricarboxylate

trimethyl 2-methylbutane-1,2,4-tricarboxylate (PubChem CID 121224403) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is trimethyl 2-methylbutane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-methylbutane-1,2,4-tricarboxylate
PubChem CID121224403
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Nametrimethyl 2-methylbutane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(C)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O6/c1-11(10(14)17-4,7-9(13)16-3)6-5-8(12)15-2/h5-7H2,1-4H3
InChIKeyXALASBHYWFIAAG-UHFFFAOYSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10359378
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
dimethyl 2,2-dimethylhexanedioate
CID 28400
trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
CID 11002299
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
CID 11033191
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-methylbutane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl 2-methylbutane-1,2,4-tricarboxylate (CID 121224403) is trimethyl 2-methylbutane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl 2-methylbutane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl 2-methylbutane-1,2,4-tricarboxylate is COC(=O)CCC(C)(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-methylbutane-1,2,4-tricarboxylate?
The InChIKey is XALASBHYWFIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(10(14)17-4,7-9(13)16-3)6-5-8(12)15-2/h5-7H2,1-4H3.
What are the key properties of trimethyl 2-methylbutane-1,2,4-tricarboxylate?
trimethyl 2-methylbutane-1,2,4-tricarboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-methylbutane-1,2,4-tricarboxylate is sourced from PubChem (CID 121224403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).